Sulfachloropyridazine

Basic Info

FADB-China IDC0316
Substance NameSulfonamides
Substance Chinese Name磺胺类药物
Molecular NameSulfachloropyridazine
Molecular Chinese Name磺胺氯哒嗪
2D StructureNo image
CAS Number80-32-0
PubChem CID6634
FormulaC10H9ClN4O2S
IUPAC Name4-amino-N-(6-chloropyridazin-3-yl)benzenesulfonamide
InChI KeyXOXHILFPRYWFOD-UHFFFAOYSA-N
InChIInChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)
Canonical SMILES

C1=CC(=CC=C1N)S(=O)(=O)NC2=NN=C(C=C2)Cl

Isomeric SMILES

C1=CC(=CC=C1N)S(=O)(=O)NC2=NN=C(C=C2)Cl

CFM-ID 3.0URL Link
Related linksDining
Addition PurposesSterilization, Antiseptic
Molecular Synonyms
        
            Sulfachloropyridazine
        
            Sulfachlorpyridazine
        
            80-32-0
        
            Nefrosul
        
            Sulphachlorpyridazine
        
            Sulfacloropiridazina
        
            Durasulf
        
            Sulfachlorpyridazinum
        
            Sonilyn
        
            4-amino-N-(6-chloropyridazin-3-yl)benzenesulfonamide
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:36

Properties

Property NameProperty Value
Molecular Weight284.72
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Complexity365
Monoisotopic Mass284.0134744
Exact Mass284.0134744
XLogP1
Formal Charge0
Heavy Atom Count18
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8567
Human Intestinal AbsorptionHIA+0.9889
Caco-2 PermeabilityCaco2+0.6351
P-glycoprotein SubstrateNon-substrate0.8630
P-glycoprotein InhibitorNon-inhibitor0.9045
Non-inhibitor0.9675
Renal Organic Cation TransporterNon-inhibitor0.8663
Distribution
Subcellular localizationMitochondria0.5027
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8401
CYP450 2D6 SubstrateNon-substrate0.8668
CYP450 3A4 SubstrateNon-substrate0.7233
CYP450 1A2 InhibitorNon-inhibitor0.9046
CYP450 2C9 InhibitorNon-inhibitor0.9070
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7786
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8743
Non-inhibitor0.8772
AMES ToxicityNon AMES toxic0.8999
CarcinogensNon-carcinogens0.8564
Fish ToxicityHigh FHMT0.5283
Tetrahymena Pyriformis ToxicityHigh TPT0.9090
Honey Bee ToxicityLow HBT0.8488
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6172
Carcinogenicity (Three-class)Non-required0.5299

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.7814LogS
Caco-2 Permeability1.0859LogPapp, cm/s
Rat Acute Toxicity2.1508LD50, mol/kg
Fish Toxicity1.6752pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6295pIGC50, ug/L

Related Foods

FADB-China ID F0079
Food Image No Pictures
Food Name Animal fishery products
Food Chinese Name 动物性水产品
Food Type Processed food
References List of non-edible substances that may be illegally added in food (fourth batch)

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Sulfamethoxypyridazine		 

CAC Veterinary Drug, ToxCast & Tox21 Chemicals

Link

References

TitleDOI/PubMed/ISSN
List of non-edible substances that may be illegally added in food (fourth batch)